REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3hzm_1_B DATA FIRST_RESID 1 DATA SEQUENCE EVKLVESGGG LVQSGGSLRL ScATSGFTFT DYYMSWVRQP PGKALEWLAF DATA SEQUENCE IAKGYTTEYS SSVKGRFTIS RDNSQSFLYL QLRAEDSATY YcARDINPGL DATA SEQUENCE DYWGQGTSVT VSRAKTTPPS VYPLAPGSAA QNSMVTLGcL VKGYFPEPVT DATA SEQUENCE VTWNSGSLSS GVHTFPAVLQ SDLYTLSSSV TVPSSTWPSE TVTcNVAHPA DATA SEQUENCE SSTKVDKKIV PR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.540 176.600 -0.100 0.000 1.382 1 E CA 0.000 56.369 56.400 -0.051 0.000 0.976 1 E CB 0.000 29.684 29.700 -0.027 0.000 0.812 2 V N 4.398 124.161 119.914 -0.251 0.000 2.585 2 V HA 0.180 4.164 4.120 -0.227 0.000 0.296 2 V C 0.291 176.255 176.094 -0.217 0.000 1.035 2 V CA 0.454 62.547 62.300 -0.345 0.000 1.084 2 V CB 0.912 32.067 31.823 -1.114 0.000 0.953 2 V HN 0.512 nan 8.190 nan 0.000 0.483 3 K N 5.655 126.016 120.400 -0.066 0.000 2.397 3 K HA 0.708 4.891 4.320 -0.227 0.000 0.253 3 K C -1.749 174.843 176.600 -0.013 0.000 0.932 3 K CA -0.721 55.542 56.287 -0.040 0.000 0.795 3 K CB 1.551 34.020 32.500 -0.050 0.000 1.159 3 K HN 0.632 nan 8.250 nan 0.000 0.424 4 L N 4.003 125.220 121.223 -0.009 0.000 2.409 4 L HA 0.534 4.738 4.340 -0.227 0.000 0.272 4 L C -1.201 175.653 176.870 -0.027 0.000 0.980 4 L CA -1.198 53.624 54.840 -0.030 0.000 0.826 4 L CB 2.235 44.289 42.059 -0.007 0.000 1.268 4 L HN 0.311 nan 8.230 nan 0.000 0.407 5 V N 1.989 121.856 119.914 -0.078 0.000 2.462 5 V HA 0.287 4.271 4.120 -0.227 0.000 0.288 5 V C -0.419 175.661 176.094 -0.024 0.000 1.020 5 V CA -0.708 61.570 62.300 -0.037 0.000 0.857 5 V CB 1.764 33.556 31.823 -0.050 0.000 1.013 5 V HN 0.673 nan 8.190 nan 0.000 0.431 6 E N 2.017 122.247 120.200 0.051 0.000 2.366 6 E HA 0.701 4.915 4.350 -0.227 0.000 0.266 6 E C -0.147 176.519 176.600 0.111 0.000 1.051 6 E CA 0.084 56.563 56.400 0.132 0.000 0.884 6 E CB 1.211 31.043 29.700 0.221 0.000 1.006 6 E HN 0.671 nan 8.360 nan 0.000 0.417 7 S N -0.194 115.590 115.700 0.141 0.000 2.651 7 S HA 0.709 5.043 4.470 -0.227 0.000 0.279 7 S C 0.433 175.081 174.600 0.080 0.000 1.148 7 S CA -0.327 57.930 58.200 0.095 0.000 0.837 7 S CB 1.866 65.128 63.200 0.102 0.000 1.138 7 S HN 0.777 nan 8.310 nan 0.000 0.478 8 G N 0.051 108.869 108.800 0.029 0.000 2.213 8 G HA2 -0.113 3.711 3.960 -0.227 0.000 0.226 8 G HA3 -0.113 3.711 3.960 -0.227 0.000 0.226 8 G C 0.468 175.329 174.900 -0.065 0.000 0.992 8 G CA -0.072 45.021 45.100 -0.012 0.000 0.632 8 G HN 1.137 nan 8.290 nan 0.000 0.511 9 G N -0.251 108.513 108.800 -0.060 0.000 2.667 9 G HA2 0.722 4.545 3.960 -0.227 0.000 0.250 9 G HA3 0.722 4.545 3.960 -0.227 0.000 0.250 9 G C 0.669 175.520 174.900 -0.081 0.000 1.212 9 G CA 1.112 46.159 45.100 -0.087 0.000 0.874 9 G HN 1.780 nan 8.290 nan 0.000 0.561 10 G N -1.295 107.454 108.800 -0.086 0.000 2.351 10 G HA2 0.447 4.271 3.960 -0.227 0.000 0.279 10 G HA3 0.447 4.271 3.960 -0.227 0.000 0.279 10 G C -1.680 173.179 174.900 -0.068 0.000 1.297 10 G CA -0.403 44.647 45.100 -0.083 0.000 0.886 10 G HN 1.233 nan 8.290 nan 0.000 0.493 11 L N 0.633 121.826 121.223 -0.050 0.000 2.292 11 L HA 0.848 5.051 4.340 -0.227 0.000 0.284 11 L C -0.055 176.819 176.870 0.006 0.000 1.065 11 L CA -0.729 54.107 54.840 -0.007 0.000 0.806 11 L CB 1.300 43.380 42.059 0.035 0.000 1.175 11 L HN 1.144 nan 8.230 nan 0.000 0.431 12 V N 5.409 125.335 119.914 0.020 0.000 2.841 12 V HA 0.486 4.470 4.120 -0.227 0.000 0.310 12 V C -0.541 175.576 176.094 0.039 0.000 1.090 12 V CA -0.553 61.753 62.300 0.009 0.000 0.930 12 V CB 2.232 34.037 31.823 -0.031 0.000 1.014 12 V HN 0.928 nan 8.190 nan 0.000 0.425 13 Q N 2.606 122.426 119.800 0.032 0.000 2.354 13 Q HA 0.414 4.618 4.340 -0.227 0.000 0.244 13 Q C 0.160 176.180 176.000 0.033 0.000 0.969 13 Q CA -0.219 55.609 55.803 0.041 0.000 0.885 13 Q CB 1.019 29.774 28.738 0.029 0.000 1.241 13 Q HN 0.879 nan 8.270 nan 0.000 0.461 14 S N 0.711 116.436 115.700 0.041 0.000 2.552 14 S HA 0.254 4.588 4.470 -0.227 0.000 0.289 14 S C 1.105 175.720 174.600 0.025 0.000 1.304 14 S CA 0.291 58.514 58.200 0.038 0.000 1.063 14 S CB 0.501 63.724 63.200 0.039 0.000 0.848 14 S HN 0.981 nan 8.310 nan 0.000 0.499 15 G N 1.918 110.733 108.800 0.025 0.000 2.217 15 G HA2 -0.172 3.652 3.960 -0.227 0.000 0.246 15 G HA3 -0.172 3.652 3.960 -0.227 0.000 0.246 15 G C 0.415 175.319 174.900 0.007 0.000 0.990 15 G CA -0.094 45.016 45.100 0.017 0.000 0.627 15 G HN 1.137 nan 8.290 nan 0.000 0.522 16 G N -0.371 108.431 108.800 0.002 0.000 2.563 16 G HA2 0.612 4.435 3.960 -0.227 0.000 0.283 16 G HA3 0.612 4.435 3.960 -0.227 0.000 0.283 16 G C -0.014 174.865 174.900 -0.035 0.000 1.309 16 G CA 0.723 45.814 45.100 -0.015 0.000 1.022 16 G HN 0.896 nan 8.290 nan 0.000 0.501 17 S N -1.478 114.187 115.700 -0.059 0.000 2.600 17 S HA 0.733 5.067 4.470 -0.227 0.000 0.300 17 S C -1.283 173.239 174.600 -0.130 0.000 1.087 17 S CA -0.387 57.754 58.200 -0.098 0.000 0.965 17 S CB 1.800 64.946 63.200 -0.090 0.000 1.089 17 S HN 0.570 nan 8.310 nan 0.000 0.496 18 L N 1.784 122.890 121.223 -0.196 0.000 2.549 18 L HA 0.550 4.754 4.340 -0.227 0.000 0.259 18 L C -1.125 175.579 176.870 -0.277 0.000 0.934 18 L CA -0.273 54.438 54.840 -0.216 0.000 0.865 18 L CB 1.950 43.863 42.059 -0.244 0.000 1.352 18 L HN 0.725 nan 8.230 nan 0.000 0.410 19 R N 4.398 124.770 120.500 -0.214 0.000 2.437 19 R HA 0.783 4.986 4.340 -0.227 0.000 0.310 19 R C -1.534 174.673 176.300 -0.155 0.000 0.955 19 R CA -0.578 55.402 56.100 -0.200 0.000 0.851 19 R CB 1.000 31.223 30.300 -0.129 0.000 1.161 19 R HN 0.730 nan 8.270 nan 0.000 0.446 20 L N 2.717 123.798 121.223 -0.238 0.000 2.360 20 L HA 0.541 4.744 4.340 -0.227 0.000 0.271 20 L C 0.127 177.079 176.870 0.138 0.000 1.057 20 L CA -0.720 54.024 54.840 -0.160 0.000 0.803 20 L CB 1.815 43.580 42.059 -0.490 0.000 1.207 20 L HN 0.766 nan 8.230 nan 0.000 0.445 21 S N 0.140 116.014 115.700 0.289 0.000 2.632 21 S HA 0.650 4.984 4.470 -0.227 0.000 0.289 21 S C -1.038 173.757 174.600 0.325 0.000 1.115 21 S CA -0.811 57.600 58.200 0.352 0.000 0.889 21 S CB 2.042 65.482 63.200 0.399 0.000 1.116 21 S HN 0.755 nan 8.310 nan 0.000 0.486 22 c N 2.238 120.885 118.600 0.079 0.000 2.620 22 c HA 0.803 5.237 4.570 -0.227 0.000 0.356 22 c C 0.079 173.850 174.090 -0.532 0.000 1.082 22 c CA 0.035 56.278 56.329 -0.143 0.000 1.293 22 c CB -0.317 42.032 42.510 -0.267 0.000 1.836 22 c HN 1.266 nan 8.230 nan 0.000 0.453 23 A N 4.794 127.207 122.820 -0.677 0.000 2.328 23 A HA 0.787 4.971 4.320 -0.227 0.000 0.284 23 A C 0.415 177.636 177.584 -0.605 0.000 1.160 23 A CA 0.262 51.620 52.037 -1.131 0.000 0.818 23 A CB 0.533 18.980 19.000 -0.921 0.000 1.087 23 A HN 1.419 nan 8.150 nan 0.000 0.504 24 T N -0.307 113.878 114.554 -0.614 0.000 2.908 24 T HA 0.833 5.046 4.350 -0.227 0.000 0.290 24 T C -0.255 174.211 174.700 -0.389 0.000 1.034 24 T CA 0.069 61.964 62.100 -0.342 0.000 1.010 24 T CB 1.511 70.282 68.868 -0.161 0.000 1.068 24 T HN 1.785 nan 8.240 nan 0.000 0.481 25 S N -0.216 115.316 115.700 -0.279 0.000 2.615 25 S HA 0.750 5.084 4.470 -0.227 0.000 0.269 25 S C 0.642 175.139 174.600 -0.172 0.000 1.161 25 S CA -0.173 57.859 58.200 -0.281 0.000 0.817 25 S CB 0.992 64.088 63.200 -0.174 0.000 1.131 25 S HN 2.459 nan 8.310 nan 0.000 0.467 26 G N -0.009 108.706 108.800 -0.142 0.000 2.159 26 G HA2 0.018 3.841 3.960 -0.227 0.000 0.227 26 G HA3 0.018 3.841 3.960 -0.227 0.000 0.227 26 G C -0.228 174.742 174.900 0.116 0.000 0.986 26 G CA 0.436 45.531 45.100 -0.008 0.000 0.651 26 G HN 2.056 nan 8.290 nan 0.000 0.523 27 F N -2.201 117.699 119.950 -0.082 0.000 2.741 27 F HA 0.689 5.088 4.527 -0.213 0.000 0.311 27 F C -0.220 175.620 175.800 0.067 0.000 1.149 27 F CA -0.939 57.038 58.000 -0.039 0.000 0.930 27 F CB 0.435 39.328 39.000 -0.179 0.000 1.312 27 F HN 0.022 nan 8.300 nan 0.000 0.450 28 T N 3.402 118.109 114.554 0.255 0.000 2.775 28 T HA 0.078 4.292 4.350 -0.227 0.000 0.281 28 T C 0.693 175.591 174.700 0.330 0.000 0.908 28 T CA 0.085 62.307 62.100 0.203 0.000 1.123 28 T CB -0.321 68.683 68.868 0.226 0.000 0.879 28 T HN 0.593 nan 8.240 nan 0.000 0.547 29 F N 3.969 123.865 119.950 -0.090 0.000 2.095 29 F HA -0.201 4.198 4.527 -0.213 0.000 0.298 29 F C 2.617 178.569 175.800 0.253 0.000 1.104 29 F CA 2.122 60.112 58.000 -0.017 0.000 1.232 29 F CB -0.669 38.212 39.000 -0.198 0.000 0.987 29 F HN 0.590 nan 8.300 nan 0.000 0.475 30 T N -2.952 111.728 114.554 0.209 0.000 3.051 30 T HA -0.125 4.088 4.350 -0.227 0.000 0.269 30 T C 1.444 176.216 174.700 0.120 0.000 1.127 30 T CA 1.220 63.426 62.100 0.178 0.000 1.107 30 T CB -0.579 68.457 68.868 0.280 0.000 0.898 30 T HN 0.197 nan 8.240 nan 0.000 0.517 31 D N 0.245 120.723 120.400 0.130 0.000 2.312 31 D HA 0.099 4.602 4.640 -0.227 0.000 0.211 31 D C -0.364 175.808 176.300 -0.214 0.000 0.964 31 D CA 0.672 54.641 54.000 -0.053 0.000 0.877 31 D CB -0.038 40.698 40.800 -0.106 0.000 0.924 31 D HN 0.548 nan 8.370 nan 0.000 0.515 32 Y N -0.560 119.762 120.300 0.037 0.000 2.393 32 Y HA 0.260 4.664 4.550 -0.242 0.000 0.341 32 Y C 0.016 175.940 175.900 0.041 0.000 0.988 32 Y CA -1.325 56.794 58.100 0.032 0.000 1.078 32 Y CB 0.827 39.298 38.460 0.018 0.000 1.203 32 Y HN -0.208 nan 8.280 nan 0.000 0.453 33 Y N 2.904 123.164 120.300 -0.067 0.000 2.578 33 Y HA 0.117 4.619 4.550 -0.080 0.000 0.339 33 Y C 0.207 176.063 175.900 -0.073 0.000 1.231 33 Y CA -0.484 57.536 58.100 -0.133 0.000 1.461 33 Y CB 0.283 38.547 38.460 -0.326 0.000 1.323 33 Y HN 0.337 nan 8.280 nan 0.000 0.590 34 M N 1.625 121.282 119.600 0.094 0.000 2.464 34 M HA 0.363 4.706 4.480 -0.227 0.000 0.308 34 M C -0.493 175.870 176.300 0.104 0.000 1.127 34 M CA -0.680 54.640 55.300 0.034 0.000 0.913 34 M CB 2.102 34.694 32.600 -0.012 0.000 1.689 34 M HN 0.482 nan 8.290 nan 0.000 0.445 35 S N 0.953 116.665 115.700 0.020 0.000 2.607 35 S HA 0.728 5.061 4.470 -0.227 0.000 0.303 35 S C -1.668 172.869 174.600 -0.106 0.000 1.086 35 S CA -0.531 57.759 58.200 0.150 0.000 0.995 35 S CB 1.442 64.849 63.200 0.344 0.000 1.084 35 S HN 0.590 nan 8.310 nan 0.000 0.507 36 W N 1.213 122.513 121.300 0.001 0.000 2.632 36 W HA 0.680 5.209 4.660 -0.218 0.000 0.328 36 W C -1.006 175.481 176.519 -0.053 0.000 1.044 36 W CA -0.496 56.858 57.345 0.014 0.000 1.225 36 W CB 1.373 30.879 29.460 0.077 0.000 1.396 36 W HN 0.285 nan 8.180 nan 0.000 0.499 37 V N 3.797 123.913 119.914 0.337 0.000 2.789 37 V HA 0.616 4.600 4.120 -0.227 0.000 0.311 37 V C -0.219 176.065 176.094 0.317 0.000 1.073 37 V CA -1.306 61.176 62.300 0.303 0.000 0.921 37 V CB 1.861 33.923 31.823 0.398 0.000 1.009 37 V HN 0.619 nan 8.190 nan 0.000 0.426 38 R N 2.717 123.289 120.500 0.120 0.000 2.919 38 R HA 0.852 5.055 4.340 -0.227 0.000 0.260 38 R C -1.053 175.270 176.300 0.039 0.000 1.067 38 R CA -0.956 55.068 56.100 -0.127 0.000 1.003 38 R CB 2.209 32.055 30.300 -0.757 0.000 1.192 38 R HN 0.633 nan 8.270 nan 0.000 0.488 39 Q N 1.300 121.095 119.800 -0.009 0.000 2.374 39 Q HA 0.377 4.580 4.340 -0.227 0.000 0.250 39 Q C -2.677 173.337 176.000 0.024 0.000 0.918 39 Q CA -2.079 53.769 55.803 0.074 0.000 0.778 39 Q CB 2.594 31.454 28.738 0.203 0.000 1.328 39 Q HN 0.456 nan 8.270 nan 0.000 0.445 40 P HA 0.141 nan 4.420 nan 0.000 0.269 40 P C -2.581 174.752 177.300 0.055 0.000 1.215 40 P CA -1.014 62.110 63.100 0.041 0.000 0.780 40 P CB 0.014 31.744 31.700 0.050 0.000 0.898 41 P HA -0.018 nan 4.420 nan 0.000 0.258 41 P C 1.012 178.351 177.300 0.065 0.000 1.172 41 P CA 1.493 64.633 63.100 0.066 0.000 0.762 41 P CB -0.272 31.476 31.700 0.079 0.000 0.764 42 G N 1.907 110.743 108.800 0.061 0.000 2.168 42 G HA2 -0.267 3.556 3.960 -0.227 0.000 0.263 42 G HA3 -0.267 3.556 3.960 -0.227 0.000 0.263 42 G C 0.227 175.157 174.900 0.050 0.000 0.977 42 G CA 0.202 45.335 45.100 0.055 0.000 0.659 42 G HN 0.546 nan 8.290 nan 0.000 0.533 43 K N -0.428 120.003 120.400 0.053 0.000 2.279 43 K HA 0.802 4.986 4.320 -0.227 0.000 0.238 43 K C 0.538 177.170 176.600 0.053 0.000 1.084 43 K CA -0.333 55.984 56.287 0.050 0.000 0.885 43 K CB 1.533 34.064 32.500 0.051 0.000 1.319 43 K HN 0.455 nan 8.250 nan 0.000 0.494 44 A N 0.915 123.767 122.820 0.053 0.000 2.366 44 A HA 0.319 4.503 4.320 -0.227 0.000 0.249 44 A C 0.114 177.747 177.584 0.081 0.000 1.084 44 A CA -0.390 51.681 52.037 0.058 0.000 0.794 44 A CB -0.131 18.903 19.000 0.057 0.000 1.034 44 A HN 0.564 nan 8.150 nan 0.000 0.491 45 L N 0.763 122.042 121.223 0.094 0.000 2.485 45 L HA 0.203 4.407 4.340 -0.227 0.000 0.275 45 L C 0.762 177.732 176.870 0.166 0.000 1.207 45 L CA 0.462 55.392 54.840 0.150 0.000 0.855 45 L CB 0.288 42.445 42.059 0.163 0.000 1.114 45 L HN 0.817 nan 8.230 nan 0.000 0.485 46 E N 2.565 122.877 120.200 0.187 0.000 2.244 46 E HA 0.111 4.325 4.350 -0.227 0.000 0.260 46 E C -1.452 175.298 176.600 0.250 0.000 0.884 46 E CA -0.788 55.727 56.400 0.192 0.000 0.777 46 E CB 1.109 30.877 29.700 0.115 0.000 1.197 46 E HN 0.479 nan 8.360 nan 0.000 0.416 47 W N 6.459 127.843 121.300 0.140 0.000 2.210 47 W HA 0.142 4.671 4.660 -0.220 0.000 0.330 47 W C -0.371 176.236 176.519 0.146 0.000 1.334 47 W CA 0.131 57.568 57.345 0.153 0.000 1.227 47 W CB 0.553 30.091 29.460 0.131 0.000 1.178 47 W HN 0.664 nan 8.180 nan 0.000 0.560 48 L N 4.577 125.321 121.223 -0.799 0.000 2.547 48 L HA 0.534 4.737 4.340 -0.227 0.000 0.218 48 L C 0.750 176.904 176.870 -1.194 0.000 1.048 48 L CA 0.237 54.675 54.840 -0.670 0.000 0.859 48 L CB -0.436 41.545 42.059 -0.129 0.000 1.128 48 L HN 0.522 nan 8.230 nan 0.000 0.483 49 A N 0.214 122.116 122.820 -1.531 0.000 2.599 49 A HA 0.591 4.775 4.320 -0.227 0.000 0.294 49 A C -1.823 175.664 177.584 -0.161 0.000 1.055 49 A CA -0.463 51.050 52.037 -0.873 0.000 0.683 49 A CB 1.195 19.993 19.000 -0.337 0.000 1.278 49 A HN 0.083 nan 8.150 nan 0.000 0.412 50 F N -0.056 119.970 119.950 0.127 0.000 2.629 50 F HA 0.926 5.345 4.527 -0.180 0.000 0.316 50 F C -0.941 174.883 175.800 0.042 0.000 1.081 50 F CA -1.776 56.352 58.000 0.214 0.000 0.954 50 F CB 0.835 40.094 39.000 0.432 0.000 1.337 50 F HN 0.777 nan 8.300 nan 0.000 0.474 51 I N 0.929 121.754 120.570 0.426 0.000 3.322 51 I HA 0.608 4.642 4.170 -0.227 0.000 0.313 51 I C 1.186 177.292 176.117 -0.018 0.000 1.129 51 I CA -0.426 61.006 61.300 0.220 0.000 0.963 51 I CB 2.057 40.165 38.000 0.180 0.000 1.273 51 I HN 1.152 nan 8.210 nan 0.000 0.473 52 A N 2.340 125.014 122.820 -0.244 0.000 4.539 52 A HA -0.377 3.806 4.320 -0.227 0.000 0.239 52 A C 1.483 178.972 177.584 -0.159 0.000 0.598 52 A CA 2.749 54.693 52.037 -0.155 0.000 1.074 52 A CB -1.469 17.474 19.000 -0.093 0.000 1.100 52 A HN 0.688 nan 8.150 nan 0.000 0.547 53 K N -1.592 118.682 120.400 -0.211 0.000 2.374 53 K HA 0.399 4.582 4.320 -0.227 0.000 0.196 53 K C 1.181 177.658 176.600 -0.205 0.000 1.023 53 K CA 1.056 57.240 56.287 -0.172 0.000 1.103 53 K CB -0.078 32.311 32.500 -0.185 0.000 0.848 53 K HN 1.498 nan 8.250 nan 0.000 0.528 54 G N 0.663 109.267 108.800 -0.326 0.000 2.176 54 G HA2 -0.320 3.504 3.960 -0.227 0.000 0.252 54 G HA3 -0.320 3.504 3.960 -0.227 0.000 0.252 54 G C -0.371 174.456 174.900 -0.121 0.000 1.024 54 G CA 0.090 45.041 45.100 -0.249 0.000 0.755 54 G HN 0.251 nan 8.290 nan 0.000 0.507 55 Y N -1.490 118.781 120.300 -0.049 0.000 3.491 55 Y HA -0.283 4.130 4.550 -0.229 0.000 0.215 55 Y C 1.740 177.634 175.900 -0.010 0.000 1.219 55 Y CA 1.493 59.569 58.100 -0.040 0.000 1.485 55 Y CB -2.824 35.643 38.460 0.012 0.000 1.450 55 Y HN 1.096 nan 8.280 nan 0.000 0.603 56 T N -2.038 112.555 114.554 0.065 0.000 2.828 56 T HA 0.588 4.802 4.350 -0.227 0.000 0.290 56 T C 0.631 175.392 174.700 0.103 0.000 1.019 56 T CA -0.136 62.015 62.100 0.084 0.000 1.031 56 T CB 2.212 71.116 68.868 0.059 0.000 1.001 56 T HN 0.470 nan 8.240 nan 0.000 0.531 57 T N -0.792 113.820 114.554 0.096 0.000 2.908 57 T HA 0.730 4.944 4.350 -0.227 0.000 0.290 57 T C -1.103 173.530 174.700 -0.111 0.000 1.034 57 T CA -1.007 61.096 62.100 0.005 0.000 1.010 57 T CB 1.956 70.821 68.868 -0.004 0.000 1.068 57 T HN 0.704 nan 8.240 nan 0.000 0.481 58 E N 0.581 120.532 120.200 -0.414 0.000 2.408 58 E HA 0.474 4.688 4.350 -0.227 0.000 0.275 58 E C -1.664 174.582 176.600 -0.589 0.000 0.935 58 E CA -0.601 55.565 56.400 -0.390 0.000 0.775 58 E CB 2.519 31.910 29.700 -0.515 0.000 1.277 58 E HN 0.782 nan 8.360 nan 0.000 0.455 59 Y N -0.462 119.844 120.300 0.009 0.000 2.562 59 Y HA 0.241 4.659 4.550 -0.219 0.000 0.345 59 Y C 0.478 176.409 175.900 0.052 0.000 1.045 59 Y CA -0.947 57.110 58.100 -0.072 0.000 1.028 59 Y CB 1.922 40.346 38.460 -0.061 0.000 1.297 59 Y HN 0.445 nan 8.280 nan 0.000 0.463 60 S N -0.295 115.472 115.700 0.111 0.000 2.585 60 S HA 0.105 4.439 4.470 -0.227 0.000 0.273 60 S C 0.810 175.470 174.600 0.100 0.000 1.339 60 S CA -0.103 58.222 58.200 0.209 0.000 1.028 60 S CB 1.216 64.507 63.200 0.151 0.000 0.906 60 S HN 0.725 nan 8.310 nan 0.000 0.528 61 S N 2.118 117.872 115.700 0.089 0.000 2.402 61 S HA -0.183 4.150 4.470 -0.227 0.000 0.233 61 S C 2.112 176.693 174.600 -0.030 0.000 1.030 61 S CA 1.333 59.550 58.200 0.028 0.000 1.003 61 S CB -1.090 62.130 63.200 0.033 0.000 0.813 61 S HN 1.040 nan 8.310 nan 0.000 0.477 62 S N 1.468 117.147 115.700 -0.035 0.000 2.442 62 S HA -0.054 4.280 4.470 -0.227 0.000 0.236 62 S C 1.626 176.092 174.600 -0.223 0.000 1.007 62 S CA 0.965 59.110 58.200 -0.092 0.000 0.965 62 S CB -0.586 62.578 63.200 -0.059 0.000 0.773 62 S HN 0.745 nan 8.310 nan 0.000 0.504 63 V N -3.468 116.277 119.914 -0.282 0.000 3.485 63 V HA 0.454 4.437 4.120 -0.227 0.000 0.280 63 V C 0.355 176.216 176.094 -0.389 0.000 1.495 63 V CA -0.591 61.371 62.300 -0.564 0.000 1.018 63 V CB -0.646 30.614 31.823 -0.940 0.000 0.818 63 V HN 0.204 nan 8.190 nan 0.000 0.436 64 K N 1.532 121.796 120.400 -0.225 0.000 2.511 64 K HA 0.383 4.566 4.320 -0.227 0.000 0.280 64 K C 1.359 177.821 176.600 -0.230 0.000 1.008 64 K CA 1.518 57.653 56.287 -0.254 0.000 1.050 64 K CB 0.214 32.656 32.500 -0.097 0.000 0.889 64 K HN 0.869 nan 8.250 nan 0.000 0.484 65 G N 3.101 111.738 108.800 -0.271 0.000 2.225 65 G HA2 -0.300 3.524 3.960 -0.227 0.000 0.254 65 G HA3 -0.300 3.524 3.960 -0.227 0.000 0.254 65 G C 0.918 175.749 174.900 -0.114 0.000 0.988 65 G CA 0.552 45.555 45.100 -0.163 0.000 0.625 65 G HN 0.688 nan 8.290 nan 0.000 0.527 66 R N -1.674 118.760 120.500 -0.110 0.000 2.350 66 R HA 0.461 4.665 4.340 -0.227 0.000 0.199 66 R C 0.008 176.483 176.300 0.293 0.000 0.876 66 R CA 0.052 56.180 56.100 0.047 0.000 1.062 66 R CB 0.383 30.679 30.300 -0.006 0.000 1.263 66 R HN 0.176 nan 8.270 nan 0.000 0.641 67 F N 0.161 120.007 119.950 -0.174 0.000 2.492 67 F HA 0.469 4.858 4.527 -0.230 0.000 0.327 67 F C -0.107 175.604 175.800 -0.149 0.000 1.079 67 F CA -1.033 56.891 58.000 -0.127 0.000 0.967 67 F CB 2.107 41.074 39.000 -0.056 0.000 1.169 67 F HN -0.285 nan 8.300 nan 0.000 0.472 68 T N 3.942 118.587 114.554 0.151 0.000 2.881 68 T HA 0.469 4.683 4.350 -0.227 0.000 0.291 68 T C -0.497 174.380 174.700 0.294 0.000 0.990 68 T CA -0.403 61.832 62.100 0.224 0.000 0.976 68 T CB 1.461 70.393 68.868 0.106 0.000 0.970 68 T HN 0.500 nan 8.240 nan 0.000 0.438 69 I N 3.570 124.412 120.570 0.454 0.000 2.440 69 I HA 0.681 4.715 4.170 -0.227 0.000 0.294 69 I C -0.004 176.298 176.117 0.307 0.000 0.995 69 I CA 0.070 61.575 61.300 0.341 0.000 1.306 69 I CB 0.814 38.994 38.000 0.299 0.000 1.407 69 I HN 0.830 nan 8.210 nan 0.000 0.501 70 S N 7.002 122.911 115.700 0.349 0.000 2.656 70 S HA 0.716 5.050 4.470 -0.227 0.000 0.273 70 S C -1.089 173.742 174.600 0.384 0.000 1.168 70 S CA -1.050 57.335 58.200 0.308 0.000 0.817 70 S CB 2.097 65.448 63.200 0.251 0.000 1.146 70 S HN 0.885 nan 8.310 nan 0.000 0.475 71 R N 0.261 120.950 120.500 0.315 0.000 2.698 71 R HA 0.575 4.779 4.340 -0.227 0.000 0.275 71 R C -2.130 174.336 176.300 0.276 0.000 1.001 71 R CA -0.668 55.641 56.100 0.348 0.000 0.896 71 R CB 1.691 32.190 30.300 0.331 0.000 1.218 71 R HN 0.649 nan 8.270 nan 0.000 0.462 72 D N 1.922 122.499 120.400 0.296 0.000 2.427 72 D HA 0.183 4.686 4.640 -0.227 0.000 0.226 72 D C -0.366 175.990 176.300 0.095 0.000 1.076 72 D CA -0.366 53.739 54.000 0.176 0.000 0.849 72 D CB 1.149 42.075 40.800 0.210 0.000 1.052 72 D HN 0.690 nan 8.370 nan 0.000 0.515 73 N N 0.789 119.543 118.700 0.091 0.000 2.409 73 N HA -0.141 4.462 4.740 -0.227 0.000 0.179 73 N C 1.985 177.534 175.510 0.065 0.000 1.032 73 N CA 0.609 53.748 53.050 0.148 0.000 0.898 73 N CB 0.335 38.867 38.487 0.075 0.000 0.971 73 N HN 0.352 nan 8.380 nan 0.000 0.441 74 S N 1.198 116.913 115.700 0.026 0.000 2.368 74 S HA -0.197 4.136 4.470 -0.227 0.000 0.224 74 S C 1.649 176.240 174.600 -0.016 0.000 1.029 74 S CA 0.892 59.098 58.200 0.009 0.000 0.988 74 S CB -0.266 62.937 63.200 0.005 0.000 0.838 74 S HN 0.462 nan 8.310 nan 0.000 0.462 75 Q N 0.069 119.856 119.800 -0.021 0.000 2.219 75 Q HA 0.433 4.637 4.340 -0.227 0.000 0.209 75 Q C -0.229 175.717 176.000 -0.089 0.000 0.854 75 Q CA 0.289 56.093 55.803 0.003 0.000 0.960 75 Q CB 0.290 29.073 28.738 0.073 0.000 1.116 75 Q HN 0.355 nan 8.270 nan 0.000 0.500 76 S N 0.050 115.517 115.700 -0.388 0.000 3.812 76 S HA -0.140 4.193 4.470 -0.227 0.000 0.341 76 S C -0.591 173.272 174.600 -1.229 0.000 1.057 76 S CA 0.338 57.830 58.200 -1.180 0.000 1.015 76 S CB -1.744 60.990 63.200 -0.777 0.000 0.893 76 S HN 0.485 nan 8.310 nan 0.000 0.476 77 F N 0.367 119.789 119.950 -0.880 0.000 2.458 77 F HA 0.759 5.151 4.527 -0.225 0.000 0.330 77 F C 0.119 175.655 175.800 -0.440 0.000 1.082 77 F CA -0.975 56.659 58.000 -0.610 0.000 0.995 77 F CB 1.280 39.968 39.000 -0.521 0.000 1.170 77 F HN 0.221 nan 8.300 nan 0.000 0.478 78 L N 3.560 124.655 121.223 -0.213 0.000 2.346 78 L HA 0.597 4.801 4.340 -0.227 0.000 0.274 78 L C -1.814 175.038 176.870 -0.030 0.000 1.007 78 L CA -0.666 54.200 54.840 0.045 0.000 0.818 78 L CB 1.100 43.200 42.059 0.069 0.000 1.284 78 L HN 0.465 nan 8.230 nan 0.000 0.424 79 Y N 4.228 124.827 120.300 0.499 0.000 2.562 79 Y HA 0.724 5.138 4.550 -0.225 0.000 0.343 79 Y C -0.940 175.157 175.900 0.328 0.000 1.025 79 Y CA -0.854 57.490 58.100 0.408 0.000 1.082 79 Y CB 2.024 40.600 38.460 0.192 0.000 1.264 79 Y HN 0.514 nan 8.280 nan 0.000 0.478 80 L N 2.641 123.882 121.223 0.030 0.000 2.457 80 L HA 0.483 4.687 4.340 -0.227 0.000 0.266 80 L C -0.934 175.718 176.870 -0.362 0.000 0.979 80 L CA -0.564 54.030 54.840 -0.409 0.000 0.857 80 L CB 1.377 42.609 42.059 -1.378 0.000 1.213 80 L HN 0.686 nan 8.230 nan 0.000 0.418 81 Q N 4.081 123.752 119.800 -0.215 0.000 2.260 81 Q HA 0.861 5.065 4.340 -0.227 0.000 0.242 81 Q C -1.714 174.037 176.000 -0.414 0.000 0.932 81 Q CA 0.050 55.703 55.803 -0.250 0.000 0.891 81 Q CB 1.274 29.938 28.738 -0.123 0.000 1.222 81 Q HN 0.720 nan 8.270 nan 0.000 0.453 82 L N 2.153 123.420 121.223 0.073 0.000 2.789 82 L HA 0.550 4.754 4.340 -0.227 0.000 0.258 82 L C -0.979 175.940 176.870 0.081 0.000 0.966 82 L CA -0.697 54.202 54.840 0.099 0.000 0.916 82 L CB 2.172 44.260 42.059 0.050 0.000 1.475 82 L HN 0.677 nan 8.230 nan 0.000 0.418 83 R N 0.188 120.747 120.500 0.098 0.000 2.836 83 R HA 0.664 4.868 4.340 -0.227 0.000 0.269 83 R C 0.531 176.885 176.300 0.091 0.000 1.010 83 R CA -0.302 55.845 56.100 0.078 0.000 0.930 83 R CB 1.839 32.177 30.300 0.063 0.000 1.218 83 R HN 0.752 nan 8.270 nan 0.000 0.473 84 A N 1.123 123.991 122.820 0.080 0.000 1.958 84 A HA -0.231 3.953 4.320 -0.227 0.000 0.221 84 A C 1.461 179.103 177.584 0.097 0.000 1.178 84 A CA 1.885 53.977 52.037 0.091 0.000 0.642 84 A CB -0.391 18.656 19.000 0.078 0.000 0.816 84 A HN 0.780 nan 8.150 nan 0.000 0.453 85 E N 0.373 120.624 120.200 0.085 0.000 2.409 85 E HA -0.093 4.120 4.350 -0.227 0.000 0.198 85 E C 0.831 177.498 176.600 0.112 0.000 1.024 85 E CA 0.962 57.412 56.400 0.083 0.000 0.861 85 E CB -0.089 29.646 29.700 0.059 0.000 0.788 85 E HN 0.582 nan 8.360 nan 0.000 0.521 86 D N -0.161 120.331 120.400 0.152 0.000 2.340 86 D HA 0.027 4.531 4.640 -0.227 0.000 0.220 86 D C -0.126 176.339 176.300 0.275 0.000 1.039 86 D CA 0.254 54.405 54.000 0.250 0.000 0.866 86 D CB 0.165 41.153 40.800 0.313 0.000 0.913 86 D HN -0.041 nan 8.370 nan 0.000 0.523 87 S N 0.639 116.450 115.700 0.186 0.000 2.516 87 S HA 0.469 4.803 4.470 -0.227 0.000 0.282 87 S C 0.320 175.014 174.600 0.158 0.000 1.286 87 S CA -0.286 58.019 58.200 0.174 0.000 1.066 87 S CB 1.198 64.478 63.200 0.134 0.000 0.884 87 S HN 0.364 nan 8.310 nan 0.000 0.491 88 A N 2.935 125.864 122.820 0.182 0.000 2.522 88 A HA 0.554 4.738 4.320 -0.227 0.000 0.294 88 A C -0.529 177.102 177.584 0.079 0.000 1.001 88 A CA -0.971 51.104 52.037 0.064 0.000 0.642 88 A CB 0.316 19.251 19.000 -0.108 0.000 1.326 88 A HN 0.512 nan 8.150 nan 0.000 0.435 89 T N 1.600 116.131 114.554 -0.038 0.000 2.832 89 T HA 0.519 4.732 4.350 -0.227 0.000 0.296 89 T C -1.066 173.498 174.700 -0.227 0.000 0.968 89 T CA 0.854 62.891 62.100 -0.105 0.000 1.107 89 T CB -0.243 68.489 68.868 -0.227 0.000 0.916 89 T HN 0.325 nan 8.240 nan 0.000 0.517 90 Y N 2.495 122.723 120.300 -0.120 0.000 2.335 90 Y HA 0.443 4.856 4.550 -0.228 0.000 0.339 90 Y C -0.329 175.641 175.900 0.116 0.000 0.987 90 Y CA -0.946 57.200 58.100 0.077 0.000 1.140 90 Y CB 0.764 39.273 38.460 0.083 0.000 1.173 90 Y HN 0.571 nan 8.280 nan 0.000 0.486 91 Y N 1.958 122.540 120.300 0.470 0.000 2.409 91 Y HA 0.521 4.936 4.550 -0.225 0.000 0.339 91 Y C 0.227 176.222 175.900 0.158 0.000 1.033 91 Y CA -1.346 56.967 58.100 0.355 0.000 1.094 91 Y CB 1.249 39.972 38.460 0.438 0.000 1.210 91 Y HN 0.693 nan 8.280 nan 0.000 0.456 92 c N 0.864 119.430 118.600 -0.056 0.000 2.366 92 c HA 1.011 5.444 4.570 -0.227 0.000 0.345 92 c C -0.086 173.785 174.090 -0.366 0.000 1.209 92 c CA -0.763 55.217 56.329 -0.582 0.000 2.050 92 c CB 0.200 42.067 42.510 -1.071 0.000 2.359 92 c HN 1.011 nan 8.230 nan 0.000 0.527 93 A N 2.748 125.278 122.820 -0.484 0.000 2.486 93 A HA 0.778 4.962 4.320 -0.227 0.000 0.300 93 A C -0.551 176.800 177.584 -0.388 0.000 1.048 93 A CA -0.647 51.029 52.037 -0.601 0.000 0.696 93 A CB 1.007 19.287 19.000 -1.200 0.000 1.278 93 A HN 1.041 nan 8.150 nan 0.000 0.405 94 R N 1.558 121.862 120.500 -0.326 0.000 2.347 94 R HA 0.279 4.483 4.340 -0.227 0.000 0.304 94 R C -0.720 175.459 176.300 -0.201 0.000 1.072 94 R CA -0.133 55.800 56.100 -0.279 0.000 0.980 94 R CB 0.488 30.498 30.300 -0.483 0.000 0.986 94 R HN 0.864 nan 8.270 nan 0.000 0.448 95 D N 3.097 123.445 120.400 -0.086 0.000 2.570 95 D HA 0.218 4.721 4.640 -0.227 0.000 0.266 95 D C 0.261 176.536 176.300 -0.041 0.000 1.182 95 D CA -0.607 53.352 54.000 -0.069 0.000 1.088 95 D CB 0.610 41.401 40.800 -0.014 0.000 1.186 95 D HN 0.532 nan 8.370 nan 0.000 0.618 96 I N -0.757 119.655 120.570 -0.265 0.000 2.823 96 I HA 0.360 4.394 4.170 -0.227 0.000 0.290 96 I C -0.104 175.785 176.117 -0.380 0.000 1.091 96 I CA -0.567 60.514 61.300 -0.365 0.000 1.365 96 I CB 0.580 38.220 38.000 -0.600 0.000 1.427 96 I HN 0.065 nan 8.210 nan 0.000 0.583 97 N N 4.887 123.363 118.700 -0.373 0.000 2.696 97 N HA 0.422 5.026 4.740 -0.227 0.000 0.246 97 N C -2.112 173.203 175.510 -0.324 0.000 1.057 97 N CA -2.553 50.224 53.050 -0.455 0.000 0.867 97 N CB 1.117 39.148 38.487 -0.761 0.000 1.141 97 N HN 0.351 nan 8.380 nan 0.000 0.517 98 P HA 0.082 nan 4.420 nan 0.000 0.226 98 P C 1.092 178.304 177.300 -0.147 0.000 1.153 98 P CA 0.625 63.590 63.100 -0.226 0.000 0.777 98 P CB 0.193 31.770 31.700 -0.205 0.000 0.794 99 G N -0.669 108.047 108.800 -0.140 0.000 2.920 99 G HA2 0.032 3.856 3.960 -0.227 0.000 0.208 99 G HA3 0.032 3.856 3.960 -0.227 0.000 0.208 99 G C 0.392 175.231 174.900 -0.101 0.000 1.159 99 G CA -0.079 44.959 45.100 -0.103 0.000 0.784 99 G HN 0.230 nan 8.290 nan 0.000 0.535 100 L N 2.196 123.414 121.223 -0.007 0.000 2.287 100 L HA 0.252 4.456 4.340 -0.227 0.000 0.280 100 L C 0.543 177.418 176.870 0.008 0.000 1.055 100 L CA -0.668 54.123 54.840 -0.081 0.000 0.863 100 L CB 1.295 43.253 42.059 -0.168 0.000 1.245 100 L HN 0.130 nan 8.230 nan 0.000 0.432 101 D N 0.859 121.208 120.400 -0.085 0.000 2.305 101 D HA -0.086 4.418 4.640 -0.227 0.000 0.206 101 D C -0.029 176.078 176.300 -0.321 0.000 0.974 101 D CA 0.702 54.605 54.000 -0.163 0.000 0.871 101 D CB 0.156 40.822 40.800 -0.222 0.000 0.947 101 D HN 0.205 nan 8.370 nan 0.000 0.516 102 Y N -1.163 119.098 120.300 -0.066 0.000 2.442 102 Y HA 0.461 4.868 4.550 -0.238 0.000 0.344 102 Y C -1.008 174.874 175.900 -0.029 0.000 0.976 102 Y CA -1.117 56.975 58.100 -0.013 0.000 1.040 102 Y CB 1.600 39.957 38.460 -0.173 0.000 1.228 102 Y HN -0.230 nan 8.280 nan 0.000 0.451 103 W N 1.104 122.431 121.300 0.044 0.000 2.819 103 W HA 0.682 5.208 4.660 -0.224 0.000 0.337 103 W C 0.301 176.862 176.519 0.069 0.000 1.077 103 W CA -1.205 56.147 57.345 0.012 0.000 1.226 103 W CB 1.602 31.006 29.460 -0.093 0.000 1.419 103 W HN 0.700 nan 8.180 nan 0.000 0.502 104 G N 1.361 110.349 108.800 0.312 0.000 2.621 104 G HA2 0.213 4.037 3.960 -0.227 0.000 0.271 104 G HA3 0.213 4.037 3.960 -0.227 0.000 0.271 104 G C 0.707 175.833 174.900 0.376 0.000 1.236 104 G CA -0.306 44.951 45.100 0.262 0.000 0.958 104 G HN 0.519 nan 8.290 nan 0.000 0.512 105 Q N -0.239 119.713 119.800 0.254 0.000 2.378 105 Q HA 0.219 4.423 4.340 -0.227 0.000 0.205 105 Q C 0.890 177.028 176.000 0.230 0.000 0.954 105 Q CA 1.083 57.029 55.803 0.239 0.000 0.901 105 Q CB -0.464 28.350 28.738 0.127 0.000 0.981 105 Q HN 1.859 nan 8.270 nan 0.000 0.483 106 G N 0.230 109.131 108.800 0.168 0.000 2.705 106 G HA2 -0.163 3.660 3.960 -0.227 0.000 0.686 106 G HA3 -0.163 3.660 3.960 -0.227 0.000 0.686 106 G C -1.069 173.808 174.900 -0.038 0.000 1.285 106 G CA -0.116 44.913 45.100 -0.118 0.000 0.800 106 G HN 0.392 nan 8.290 nan 0.000 0.611 107 T N -0.471 114.080 114.554 -0.005 0.000 2.861 107 T HA 0.693 4.907 4.350 -0.227 0.000 0.287 107 T C 0.172 174.893 174.700 0.036 0.000 1.003 107 T CA 0.607 62.725 62.100 0.030 0.000 0.977 107 T CB 1.533 70.445 68.868 0.073 0.000 0.996 107 T HN 1.680 nan 8.240 nan 0.000 0.448 108 S N 3.114 118.817 115.700 0.005 0.000 2.508 108 S HA 0.701 5.035 4.470 -0.227 0.000 0.284 108 S C -0.713 173.897 174.600 0.017 0.000 1.192 108 S CA -0.503 57.708 58.200 0.019 0.000 1.070 108 S CB 0.479 63.665 63.200 -0.023 0.000 1.004 108 S HN 0.592 nan 8.310 nan 0.000 0.493 109 V N 4.598 124.558 119.914 0.077 0.000 2.540 109 V HA 0.521 4.504 4.120 -0.227 0.000 0.302 109 V C -0.188 175.936 176.094 0.051 0.000 1.035 109 V CA -0.630 61.685 62.300 0.025 0.000 0.873 109 V CB 2.048 33.853 31.823 -0.029 0.000 0.992 109 V HN 0.946 nan 8.190 nan 0.000 0.428 110 T N 3.993 118.552 114.554 0.008 0.000 2.809 110 T HA 0.490 4.704 4.350 -0.227 0.000 0.284 110 T C -0.464 174.275 174.700 0.066 0.000 0.992 110 T CA -0.358 61.762 62.100 0.033 0.000 0.957 110 T CB 1.581 70.418 68.868 -0.051 0.000 0.942 110 T HN 0.331 nan 8.240 nan 0.000 0.439 111 V N 3.604 123.579 119.914 0.103 0.000 2.318 111 V HA 0.735 4.719 4.120 -0.227 0.000 0.271 111 V C 0.119 176.297 176.094 0.139 0.000 1.030 111 V CA -0.290 62.071 62.300 0.102 0.000 0.844 111 V CB 0.737 32.615 31.823 0.093 0.000 1.015 111 V HN 0.931 nan 8.190 nan 0.000 0.460 112 S N 4.423 120.218 115.700 0.158 0.000 2.567 112 S HA 0.509 4.843 4.470 -0.227 0.000 0.270 112 S C 0.236 174.920 174.600 0.140 0.000 1.152 112 S CA -0.733 57.577 58.200 0.183 0.000 0.835 112 S CB 1.934 65.351 63.200 0.362 0.000 1.115 112 S HN 0.490 nan 8.310 nan 0.000 0.459 113 R N 1.162 121.706 120.500 0.074 0.000 2.276 113 R HA 0.369 4.572 4.340 -0.227 0.000 0.196 113 R C 1.065 177.370 176.300 0.009 0.000 0.961 113 R CA 0.753 56.876 56.100 0.038 0.000 1.024 113 R CB -1.069 29.236 30.300 0.008 0.000 0.940 113 R HN 0.700 nan 8.270 nan 0.000 0.480 114 A N 1.478 124.269 122.820 -0.049 0.000 2.406 114 A HA 0.111 4.295 4.320 -0.227 0.000 0.243 114 A C 0.176 177.741 177.584 -0.032 0.000 1.082 114 A CA -0.194 51.709 52.037 -0.224 0.000 0.786 114 A CB 0.283 18.811 19.000 -0.787 0.000 1.029 114 A HN 0.114 nan 8.150 nan 0.000 0.495 115 K N 0.570 120.941 120.400 -0.048 0.000 2.205 115 K HA 0.281 4.464 4.320 -0.227 0.000 0.279 115 K C -0.414 176.340 176.600 0.257 0.000 1.027 115 K CA -0.221 56.119 56.287 0.089 0.000 0.932 115 K CB 0.478 32.997 32.500 0.033 0.000 1.032 115 K HN 0.660 nan 8.250 nan 0.000 0.466 116 T N 3.265 117.980 114.554 0.269 0.000 2.871 116 T HA 0.037 4.251 4.350 -0.227 0.000 0.296 116 T C -0.543 174.315 174.700 0.264 0.000 0.998 116 T CA 0.386 62.671 62.100 0.308 0.000 1.162 116 T CB 0.333 69.317 68.868 0.195 0.000 0.947 116 T HN 0.533 nan 8.240 nan 0.000 0.536 117 T N 6.954 121.708 114.554 0.333 0.000 2.879 117 T HA 0.467 4.681 4.350 -0.227 0.000 0.290 117 T C -2.560 172.266 174.700 0.210 0.000 0.993 117 T CA -1.271 60.966 62.100 0.227 0.000 0.975 117 T CB 2.002 70.979 68.868 0.181 0.000 0.981 117 T HN 0.301 nan 8.240 nan 0.000 0.439 118 P HA 0.376 nan 4.420 nan 0.000 0.276 118 P C -2.776 174.517 177.300 -0.011 0.000 1.244 118 P CA -1.946 61.212 63.100 0.097 0.000 0.801 118 P CB -0.130 31.636 31.700 0.110 0.000 1.006 119 P HA 0.144 nan 4.420 nan 0.000 0.277 119 P C -0.502 176.731 177.300 -0.113 0.000 1.240 119 P CA -0.086 62.964 63.100 -0.083 0.000 0.798 119 P CB 0.526 32.089 31.700 -0.229 0.000 0.979 120 S N 0.568 116.175 115.700 -0.155 0.000 2.508 120 S HA 0.388 4.721 4.470 -0.227 0.000 0.284 120 S C -0.044 174.213 174.600 -0.573 0.000 1.192 120 S CA -0.585 57.397 58.200 -0.364 0.000 1.070 120 S CB 0.707 63.666 63.200 -0.400 0.000 1.004 120 S HN 0.204 nan 8.310 nan 0.000 0.493 121 V N 4.391 123.957 119.914 -0.581 0.000 2.409 121 V HA 0.449 4.433 4.120 -0.227 0.000 0.291 121 V C -1.398 174.440 176.094 -0.426 0.000 1.020 121 V CA -0.628 61.414 62.300 -0.430 0.000 0.848 121 V CB 0.585 32.270 31.823 -0.231 0.000 0.990 121 V HN 0.775 nan 8.190 nan 0.000 0.430 122 Y N 5.807 126.119 120.300 0.021 0.000 2.446 122 Y HA 0.594 5.008 4.550 -0.227 0.000 0.345 122 Y C -2.241 173.688 175.900 0.049 0.000 0.984 122 Y CA -3.196 54.925 58.100 0.035 0.000 1.058 122 Y CB 2.105 40.590 38.460 0.040 0.000 1.220 122 Y HN 0.402 nan 8.280 nan 0.000 0.455 123 P HA 0.279 nan 4.420 nan 0.000 0.279 123 P C -1.047 176.353 177.300 0.167 0.000 1.239 123 P CA -0.201 63.008 63.100 0.182 0.000 0.789 123 P CB 1.511 33.312 31.700 0.168 0.000 0.933 124 L N 2.571 123.888 121.223 0.155 0.000 2.295 124 L HA 0.619 4.822 4.340 -0.227 0.000 0.281 124 L C 0.395 177.300 176.870 0.057 0.000 1.018 124 L CA -0.609 54.294 54.840 0.105 0.000 0.841 124 L CB 1.258 43.379 42.059 0.104 0.000 1.218 124 L HN 0.389 nan 8.230 nan 0.000 0.424 125 A N 4.547 127.408 122.820 0.070 0.000 2.350 125 A HA 0.906 5.090 4.320 -0.227 0.000 0.324 125 A C -2.491 175.139 177.584 0.077 0.000 1.118 125 A CA -1.451 50.630 52.037 0.073 0.000 0.783 125 A CB 0.799 19.920 19.000 0.201 0.000 1.236 125 A HN 0.435 nan 8.150 nan 0.000 0.457 126 P HA 0.261 nan 4.420 nan 0.000 0.268 126 P C 1.005 178.362 177.300 0.095 0.000 1.205 126 P CA 0.204 63.347 63.100 0.072 0.000 0.771 126 P CB 0.960 32.709 31.700 0.081 0.000 0.858 127 G N 0.822 109.660 108.800 0.063 0.000 2.551 127 G HA2 0.155 3.979 3.960 -0.227 0.000 0.216 127 G HA3 0.155 3.979 3.960 -0.227 0.000 0.216 127 G C 0.154 175.086 174.900 0.053 0.000 1.137 127 G CA 0.515 45.649 45.100 0.056 0.000 0.798 127 G HN 0.696 nan 8.290 nan 0.000 0.536 128 S N -2.306 113.426 115.700 0.053 0.000 2.611 128 S HA 0.797 5.131 4.470 -0.227 0.000 0.268 128 S C -0.979 173.651 174.600 0.050 0.000 1.156 128 S CA -0.073 58.155 58.200 0.047 0.000 0.817 128 S CB 1.789 65.009 63.200 0.032 0.000 1.122 128 S HN 1.384 nan 8.310 nan 0.000 0.466 129 A N 0.239 123.087 122.820 0.046 0.000 2.586 129 A HA 0.915 5.098 4.320 -0.227 0.000 0.291 129 A C -0.163 177.443 177.584 0.035 0.000 1.062 129 A CA -0.460 51.603 52.037 0.044 0.000 0.666 129 A CB 0.310 19.347 19.000 0.062 0.000 1.281 129 A HN 2.219 nan 8.150 nan 0.000 0.421 130 A N -0.075 122.763 122.820 0.030 0.000 2.366 130 A HA 0.469 4.653 4.320 -0.227 0.000 0.250 130 A C 0.501 178.101 177.584 0.027 0.000 1.099 130 A CA 0.066 52.118 52.037 0.024 0.000 0.794 130 A CB -0.146 18.865 19.000 0.020 0.000 1.056 130 A HN 0.813 nan 8.150 nan 0.000 0.499 131 Q N 1.277 121.090 119.800 0.021 0.000 2.383 131 Q HA 0.048 4.252 4.340 -0.227 0.000 0.210 131 Q C -0.209 175.803 176.000 0.021 0.000 0.891 131 Q CA 0.371 56.186 55.803 0.020 0.000 0.985 131 Q CB -0.708 28.039 28.738 0.015 0.000 1.409 131 Q HN 0.714 nan 8.270 nan 0.000 0.391 132 N N -2.703 116.013 118.700 0.027 0.000 5.579 132 N HA -0.108 4.495 4.740 -0.227 0.000 0.194 132 N C -0.620 174.908 175.510 0.029 0.000 1.092 132 N CA 0.610 53.678 53.050 0.029 0.000 0.755 132 N CB -0.027 38.473 38.487 0.022 0.000 1.645 132 N HN 0.094 nan 8.380 nan 0.000 0.523 133 S N -0.970 114.748 115.700 0.031 0.000 4.527 133 S HA -0.065 4.268 4.470 -0.227 0.000 0.122 133 S C -1.365 173.250 174.600 0.024 0.000 1.816 133 S CA 0.572 58.787 58.200 0.024 0.000 3.999 133 S CB -1.228 61.982 63.200 0.017 0.000 0.289 133 S HN 0.776 nan 8.310 nan 0.000 0.464 134 M N 1.969 121.580 119.600 0.018 0.000 2.578 134 M HA 0.757 5.101 4.480 -0.227 0.000 0.321 134 M C -0.499 175.806 176.300 0.009 0.000 1.182 134 M CA -0.463 54.841 55.300 0.007 0.000 0.965 134 M CB 1.364 33.960 32.600 -0.007 0.000 1.694 134 M HN 0.507 nan 8.290 nan 0.000 0.461 135 V N 1.367 121.275 119.914 -0.010 0.000 2.656 135 V HA 0.660 4.643 4.120 -0.227 0.000 0.307 135 V C -0.846 175.168 176.094 -0.133 0.000 1.051 135 V CA -0.155 62.124 62.300 -0.036 0.000 0.893 135 V CB 2.370 34.214 31.823 0.034 0.000 0.999 135 V HN 0.948 nan 8.190 nan 0.000 0.426 136 T N 7.935 122.404 114.554 -0.141 0.000 2.779 136 T HA 0.668 4.882 4.350 -0.227 0.000 0.280 136 T C -0.366 174.184 174.700 -0.250 0.000 0.987 136 T CA -0.158 61.835 62.100 -0.179 0.000 0.966 136 T CB 0.979 69.796 68.868 -0.086 0.000 0.933 136 T HN 0.540 nan 8.240 nan 0.000 0.442 137 L N 1.549 122.562 121.223 -0.349 0.000 2.211 137 L HA 1.003 5.207 4.340 -0.227 0.000 0.259 137 L C 0.660 177.421 176.870 -0.180 0.000 1.031 137 L CA -1.046 53.589 54.840 -0.342 0.000 0.877 137 L CB 1.952 43.678 42.059 -0.555 0.000 1.457 137 L HN 0.818 nan 8.230 nan 0.000 0.466 138 G N -1.165 107.665 108.800 0.050 0.000 2.495 138 G HA2 0.506 4.330 3.960 -0.227 0.000 0.294 138 G HA3 0.506 4.330 3.960 -0.227 0.000 0.294 138 G C -2.310 172.880 174.900 0.483 0.000 1.397 138 G CA -0.360 44.945 45.100 0.341 0.000 0.790 138 G HN 0.583 nan 8.290 nan 0.000 0.486 139 c N -0.575 118.285 118.600 0.434 0.000 2.626 139 c HA 0.763 5.197 4.570 -0.227 0.000 0.310 139 c C -0.589 173.601 174.090 0.167 0.000 1.191 139 c CA -0.568 55.877 56.329 0.194 0.000 1.517 139 c CB 1.028 43.513 42.510 -0.042 0.000 2.102 139 c HN 0.809 nan 8.230 nan 0.000 0.479 140 L N 3.865 125.175 121.223 0.145 0.000 2.287 140 L HA 0.740 4.943 4.340 -0.227 0.000 0.287 140 L C -0.739 176.171 176.870 0.067 0.000 1.022 140 L CA 0.109 55.039 54.840 0.150 0.000 0.814 140 L CB 1.327 43.519 42.059 0.221 0.000 1.217 140 L HN 0.503 nan 8.230 nan 0.000 0.420 141 V N 5.765 125.722 119.914 0.072 0.000 2.275 141 V HA 0.437 4.421 4.120 -0.227 0.000 0.272 141 V C -0.088 176.100 176.094 0.157 0.000 1.028 141 V CA -0.645 61.666 62.300 0.019 0.000 0.810 141 V CB 0.797 32.601 31.823 -0.033 0.000 1.043 141 V HN 0.753 nan 8.190 nan 0.000 0.453 142 K N 3.182 123.634 120.400 0.087 0.000 2.292 142 K HA 0.643 4.827 4.320 -0.227 0.000 0.257 142 K C 0.624 177.307 176.600 0.140 0.000 0.940 142 K CA 0.176 56.550 56.287 0.145 0.000 0.811 142 K CB 1.631 34.234 32.500 0.173 0.000 1.120 142 K HN 0.887 nan 8.250 nan 0.000 0.428 143 G N 3.580 112.453 108.800 0.121 0.000 2.291 143 G HA2 -0.256 3.567 3.960 -0.227 0.000 0.271 143 G HA3 -0.256 3.567 3.960 -0.227 0.000 0.271 143 G C -0.873 174.088 174.900 0.101 0.000 1.099 143 G CA 0.674 45.815 45.100 0.069 0.000 0.919 143 G HN 0.673 nan 8.290 nan 0.000 0.496 144 Y N -1.975 118.352 120.300 0.045 0.000 2.587 144 Y HA 0.896 5.309 4.550 -0.228 0.000 0.337 144 Y C -0.545 175.501 175.900 0.242 0.000 1.065 144 Y CA -3.129 54.953 58.100 -0.030 0.000 1.126 144 Y CB 1.598 39.831 38.460 -0.379 0.000 1.279 144 Y HN 0.474 nan 8.280 nan 0.000 0.489 145 F N 3.106 123.179 119.950 0.204 0.000 2.654 145 F HA 0.626 5.017 4.527 -0.226 0.000 0.314 145 F C -3.031 173.014 175.800 0.407 0.000 1.116 145 F CA -2.129 56.049 58.000 0.297 0.000 1.017 145 F CB 2.346 41.446 39.000 0.166 0.000 1.285 145 F HN 0.445 nan 8.300 nan 0.000 0.448 146 P HA 0.220 nan 4.420 nan 0.000 0.297 146 P C -0.884 176.326 177.300 -0.151 0.000 1.307 146 P CA -0.291 62.302 63.100 -0.844 0.000 0.773 146 P CB 0.983 32.220 31.700 -0.770 0.000 1.265 147 E N 0.412 120.365 120.200 -0.412 0.000 2.438 147 E HA 0.105 4.319 4.350 -0.227 0.000 0.261 147 E C -1.749 174.787 176.600 -0.107 0.000 1.103 147 E CA -0.548 55.706 56.400 -0.245 0.000 0.959 147 E CB -0.365 29.063 29.700 -0.452 0.000 0.958 147 E HN 0.430 nan 8.360 nan 0.000 0.447 148 P HA 0.325 nan 4.420 nan 0.000 0.293 148 P C -0.848 176.436 177.300 -0.026 0.000 1.305 148 P CA -0.573 62.506 63.100 -0.035 0.000 0.874 148 P CB 1.349 33.017 31.700 -0.053 0.000 1.288 149 V N -3.499 116.341 119.914 -0.123 0.000 3.046 149 V HA 0.874 4.857 4.120 -0.227 0.000 0.316 149 V C -0.281 175.739 176.094 -0.123 0.000 1.104 149 V CA -0.783 61.401 62.300 -0.194 0.000 1.006 149 V CB 1.176 32.724 31.823 -0.457 0.000 1.058 149 V HN 0.761 nan 8.190 nan 0.000 0.440 150 T N -0.327 114.157 114.554 -0.116 0.000 2.829 150 T HA 0.823 5.037 4.350 -0.227 0.000 0.280 150 T C -0.691 173.938 174.700 -0.119 0.000 0.999 150 T CA -0.688 61.358 62.100 -0.090 0.000 0.983 150 T CB 1.480 70.306 68.868 -0.071 0.000 0.968 150 T HN 0.910 nan 8.240 nan 0.000 0.446 151 V N 3.108 122.957 119.914 -0.108 0.000 2.588 151 V HA 0.788 4.772 4.120 -0.227 0.000 0.304 151 V C 0.398 176.399 176.094 -0.155 0.000 1.042 151 V CA -0.688 61.507 62.300 -0.174 0.000 0.877 151 V CB 1.752 33.478 31.823 -0.162 0.000 0.996 151 V HN 1.315 nan 8.190 nan 0.000 0.425 152 T N -0.011 114.405 114.554 -0.230 0.000 2.888 152 T HA 0.758 4.971 4.350 -0.227 0.000 0.288 152 T C -1.493 173.042 174.700 -0.275 0.000 1.063 152 T CA -0.751 61.270 62.100 -0.132 0.000 1.010 152 T CB 2.013 70.851 68.868 -0.050 0.000 1.214 152 T HN 0.459 nan 8.240 nan 0.000 0.533 153 W N 0.478 121.766 121.300 -0.020 0.000 2.683 153 W HA 0.557 5.080 4.660 -0.228 0.000 0.329 153 W C 0.260 176.774 176.519 -0.008 0.000 1.037 153 W CA -0.461 56.875 57.345 -0.016 0.000 1.232 153 W CB 0.856 30.300 29.460 -0.027 0.000 1.390 153 W HN 0.984 nan 8.180 nan 0.000 0.465 154 N N 2.776 121.602 118.700 0.210 0.000 2.714 154 N HA -0.267 4.337 4.740 -0.227 0.000 0.252 154 N C 0.054 175.610 175.510 0.077 0.000 1.014 154 N CA 0.910 54.038 53.050 0.129 0.000 0.735 154 N CB -0.766 37.805 38.487 0.140 0.000 0.924 154 N HN 0.549 nan 8.380 nan 0.000 0.540 155 S N -2.542 113.182 115.700 0.040 0.000 3.635 155 S HA -0.192 4.142 4.470 -0.227 0.000 0.328 155 S C 1.369 175.986 174.600 0.028 0.000 1.135 155 S CA 1.520 59.730 58.200 0.017 0.000 0.942 155 S CB -1.657 61.552 63.200 0.014 0.000 0.930 155 S HN 1.254 nan 8.310 nan 0.000 0.512 156 G N -0.177 108.653 108.800 0.051 0.000 2.217 156 G HA2 -0.334 3.490 3.960 -0.227 0.000 0.246 156 G HA3 -0.334 3.490 3.960 -0.227 0.000 0.246 156 G C 0.980 175.915 174.900 0.057 0.000 0.990 156 G CA 0.985 46.116 45.100 0.052 0.000 0.627 156 G HN 1.743 nan 8.290 nan 0.000 0.522 157 S N -0.454 115.283 115.700 0.061 0.000 2.453 157 S HA 0.337 4.671 4.470 -0.227 0.000 0.231 157 S C 1.097 175.729 174.600 0.053 0.000 1.005 157 S CA 0.573 58.804 58.200 0.050 0.000 0.949 157 S CB -0.004 63.225 63.200 0.048 0.000 0.774 157 S HN 0.566 nan 8.310 nan 0.000 0.510 158 L N 2.639 123.913 121.223 0.084 0.000 2.264 158 L HA 0.388 4.592 4.340 -0.227 0.000 0.287 158 L C 0.585 177.487 176.870 0.055 0.000 1.039 158 L CA -0.385 54.490 54.840 0.058 0.000 0.829 158 L CB 1.457 43.560 42.059 0.074 0.000 1.211 158 L HN 0.371 nan 8.230 nan 0.000 0.427 159 S N -1.007 114.697 115.700 0.006 0.000 2.741 159 S HA 0.102 4.435 4.470 -0.227 0.000 0.245 159 S C 0.709 175.273 174.600 -0.060 0.000 1.083 159 S CA -0.411 57.786 58.200 -0.004 0.000 0.873 159 S CB 0.314 63.515 63.200 0.001 0.000 0.814 159 S HN 0.489 nan 8.310 nan 0.000 0.476 160 S N 1.595 117.254 115.700 -0.068 0.000 2.568 160 S HA 0.487 4.821 4.470 -0.227 0.000 0.282 160 S C 1.316 175.823 174.600 -0.155 0.000 1.338 160 S CA 0.148 58.290 58.200 -0.097 0.000 1.045 160 S CB 0.198 63.356 63.200 -0.070 0.000 0.873 160 S HN 1.268 nan 8.310 nan 0.000 0.516 161 G N 0.571 109.250 108.800 -0.202 0.000 2.153 161 G HA2 -0.227 3.597 3.960 -0.227 0.000 0.252 161 G HA3 -0.227 3.597 3.960 -0.227 0.000 0.252 161 G C -0.046 174.634 174.900 -0.368 0.000 0.994 161 G CA 0.099 45.045 45.100 -0.257 0.000 0.698 161 G HN 0.763 nan 8.290 nan 0.000 0.521 162 V N 2.116 121.799 119.914 -0.385 0.000 2.427 162 V HA 0.531 4.515 4.120 -0.227 0.000 0.286 162 V C 0.052 175.856 176.094 -0.484 0.000 1.034 162 V CA -0.853 61.238 62.300 -0.350 0.000 0.893 162 V CB 1.524 33.267 31.823 -0.134 0.000 0.982 162 V HN 0.359 nan 8.190 nan 0.000 0.452 163 H N 2.364 121.357 119.070 -0.128 0.000 2.646 163 H HA 0.417 4.837 4.556 -0.227 0.000 0.328 163 H C -0.479 174.665 175.328 -0.307 0.000 0.998 163 H CA -0.391 55.480 56.048 -0.294 0.000 1.225 163 H CB 1.967 31.454 29.762 -0.458 0.000 1.457 163 H HN 0.511 nan 8.280 nan 0.000 0.505 164 T N 4.923 119.376 114.554 -0.168 0.000 2.758 164 T HA 0.299 4.513 4.350 -0.227 0.000 0.285 164 T C 0.121 174.726 174.700 -0.159 0.000 0.981 164 T CA -0.520 61.552 62.100 -0.047 0.000 0.965 164 T CB 0.163 69.066 68.868 0.058 0.000 0.927 164 T HN 0.193 nan 8.240 nan 0.000 0.448 165 F N 3.965 123.991 119.950 0.126 0.000 2.384 165 F HA 0.394 4.785 4.527 -0.227 0.000 0.338 165 F C -1.747 174.112 175.800 0.098 0.000 1.103 165 F CA -2.457 55.603 58.000 0.101 0.000 1.157 165 F CB 0.304 39.358 39.000 0.090 0.000 1.167 165 F HN 0.327 nan 8.300 nan 0.000 0.529 166 P HA 0.126 nan 4.420 nan 0.000 0.268 166 P C -0.790 176.635 177.300 0.207 0.000 1.205 166 P CA -0.223 62.983 63.100 0.177 0.000 0.771 166 P CB 0.505 32.291 31.700 0.143 0.000 0.858 167 A N 2.930 125.870 122.820 0.199 0.000 2.425 167 A HA 0.358 4.542 4.320 -0.227 0.000 0.242 167 A C -0.201 177.538 177.584 0.259 0.000 1.077 167 A CA 0.009 52.196 52.037 0.249 0.000 0.781 167 A CB 0.100 19.256 19.000 0.260 0.000 1.020 167 A HN 0.391 nan 8.150 nan 0.000 0.494 168 V N 2.671 122.723 119.914 0.229 0.000 2.540 168 V HA 0.366 4.350 4.120 -0.227 0.000 0.302 168 V C -0.508 175.609 176.094 0.039 0.000 1.035 168 V CA -0.525 61.859 62.300 0.141 0.000 0.873 168 V CB 1.489 33.360 31.823 0.081 0.000 0.992 168 V HN 0.838 nan 8.190 nan 0.000 0.428 169 L N 4.648 125.822 121.223 -0.082 0.000 2.292 169 L HA 0.714 4.918 4.340 -0.227 0.000 0.284 169 L C -0.403 176.347 176.870 -0.201 0.000 1.065 169 L CA 0.403 55.028 54.840 -0.359 0.000 0.806 169 L CB 1.326 43.089 42.059 -0.494 0.000 1.175 169 L HN 0.800 nan 8.230 nan 0.000 0.431 170 Q N 2.915 122.591 119.800 -0.206 0.000 2.275 170 Q HA 0.457 4.661 4.340 -0.227 0.000 0.258 170 Q C -0.505 175.410 176.000 -0.141 0.000 0.960 170 Q CA -0.036 55.689 55.803 -0.130 0.000 0.801 170 Q CB 1.596 30.286 28.738 -0.080 0.000 1.302 170 Q HN 0.709 nan 8.270 nan 0.000 0.433 171 S N 4.049 119.670 115.700 -0.133 0.000 3.797 171 S HA -0.151 4.182 4.470 -0.227 0.000 0.374 171 S C -0.209 174.283 174.600 -0.180 0.000 0.970 171 S CA 0.913 59.035 58.200 -0.130 0.000 1.177 171 S CB -1.201 61.944 63.200 -0.093 0.000 0.891 171 S HN 0.961 nan 8.310 nan 0.000 0.491 172 D N -1.007 119.247 120.400 -0.244 0.000 2.983 172 D HA -0.200 4.304 4.640 -0.227 0.000 0.225 172 D C -0.214 175.875 176.300 -0.353 0.000 1.174 172 D CA 1.713 55.486 54.000 -0.379 0.000 0.831 172 D CB -0.892 39.647 40.800 -0.436 0.000 1.104 172 D HN 0.714 nan 8.370 nan 0.000 0.421 173 L N -0.300 120.775 121.223 -0.247 0.000 2.401 173 L HA 0.444 4.648 4.340 -0.227 0.000 0.266 173 L C -0.188 176.509 176.870 -0.288 0.000 0.991 173 L CA -1.032 53.717 54.840 -0.152 0.000 0.818 173 L CB 1.629 43.638 42.059 -0.083 0.000 1.321 173 L HN -0.216 nan 8.230 nan 0.000 0.413 174 Y N 0.335 120.440 120.300 -0.324 0.000 2.320 174 Y HA 0.522 4.936 4.550 -0.227 0.000 0.324 174 Y C 0.402 176.033 175.900 -0.449 0.000 1.190 174 Y CA -0.195 57.604 58.100 -0.502 0.000 1.215 174 Y CB 2.042 39.904 38.460 -0.996 0.000 1.221 174 Y HN 0.389 nan 8.280 nan 0.000 0.486 175 T N 4.734 119.299 114.554 0.018 0.000 2.886 175 T HA 0.626 4.839 4.350 -0.227 0.000 0.292 175 T C -1.431 173.407 174.700 0.229 0.000 1.012 175 T CA -0.666 61.520 62.100 0.143 0.000 0.982 175 T CB 1.130 70.055 68.868 0.096 0.000 1.018 175 T HN 0.462 nan 8.240 nan 0.000 0.451 176 L N 0.729 122.129 121.223 0.295 0.000 2.359 176 L HA 1.032 5.236 4.340 -0.227 0.000 0.256 176 L C -0.611 176.391 176.870 0.219 0.000 1.026 176 L CA -0.910 54.086 54.840 0.260 0.000 0.828 176 L CB 1.776 44.005 42.059 0.284 0.000 1.406 176 L HN 0.668 nan 8.230 nan 0.000 0.413 177 S N -0.058 115.797 115.700 0.258 0.000 2.595 177 S HA 0.896 5.230 4.470 -0.227 0.000 0.281 177 S C -0.738 174.116 174.600 0.424 0.000 1.117 177 S CA -0.394 57.967 58.200 0.268 0.000 0.873 177 S CB 1.421 64.722 63.200 0.168 0.000 1.108 177 S HN 1.173 nan 8.310 nan 0.000 0.477 178 S N 0.859 116.804 115.700 0.409 0.000 2.547 178 S HA 0.757 5.091 4.470 -0.227 0.000 0.281 178 S C -0.718 174.203 174.600 0.535 0.000 1.118 178 S CA -0.404 58.091 58.200 0.491 0.000 0.947 178 S CB 1.258 64.727 63.200 0.448 0.000 1.053 178 S HN 1.395 nan 8.310 nan 0.000 0.482 179 S N 2.934 118.885 115.700 0.420 0.000 2.537 179 S HA 0.861 5.194 4.470 -0.227 0.000 0.301 179 S C -0.794 173.706 174.600 -0.167 0.000 1.092 179 S CA -0.679 57.633 58.200 0.186 0.000 1.048 179 S CB 1.570 64.936 63.200 0.277 0.000 1.053 179 S HN 1.062 nan 8.310 nan 0.000 0.501 180 V N 1.674 121.272 119.914 -0.526 0.000 2.841 180 V HA 0.750 4.734 4.120 -0.227 0.000 0.310 180 V C -1.127 174.682 176.094 -0.475 0.000 1.090 180 V CA -0.138 61.721 62.300 -0.735 0.000 0.930 180 V CB 2.346 33.250 31.823 -1.531 0.000 1.014 180 V HN 1.135 nan 8.190 nan 0.000 0.425 181 T N 5.874 120.230 114.554 -0.331 0.000 2.809 181 T HA 0.685 4.899 4.350 -0.227 0.000 0.284 181 T C -0.642 173.947 174.700 -0.184 0.000 0.992 181 T CA -0.286 61.687 62.100 -0.212 0.000 0.957 181 T CB 1.267 70.067 68.868 -0.113 0.000 0.942 181 T HN 1.122 nan 8.240 nan 0.000 0.439 182 V N 1.665 121.487 119.914 -0.154 0.000 3.102 182 V HA 0.834 4.818 4.120 -0.227 0.000 0.312 182 V C -3.105 172.972 176.094 -0.029 0.000 1.135 182 V CA -3.419 58.826 62.300 -0.091 0.000 1.022 182 V CB 1.776 33.547 31.823 -0.087 0.000 1.056 182 V HN 0.443 nan 8.190 nan 0.000 0.436 183 P HA 0.269 nan 4.420 nan 0.000 0.268 183 P C 0.849 178.190 177.300 0.068 0.000 1.205 183 P CA 0.265 63.381 63.100 0.026 0.000 0.771 183 P CB 0.925 32.640 31.700 0.024 0.000 0.858 184 S N 1.716 117.459 115.700 0.073 0.000 2.392 184 S HA -0.202 4.132 4.470 -0.227 0.000 0.232 184 S C 1.815 176.477 174.600 0.104 0.000 1.041 184 S CA 2.100 60.367 58.200 0.111 0.000 1.026 184 S CB -0.991 62.258 63.200 0.081 0.000 0.845 184 S HN 0.705 nan 8.310 nan 0.000 0.465 185 S N 1.292 117.032 115.700 0.067 0.000 2.507 185 S HA -0.086 4.248 4.470 -0.227 0.000 0.235 185 S C 1.699 176.333 174.600 0.057 0.000 0.988 185 S CA 1.286 59.515 58.200 0.048 0.000 0.944 185 S CB -0.760 62.459 63.200 0.032 0.000 0.762 185 S HN 0.729 nan 8.310 nan 0.000 0.526 186 T N -4.118 110.491 114.554 0.092 0.000 3.022 186 T HA 0.258 4.472 4.350 -0.227 0.000 0.250 186 T C -0.280 174.532 174.700 0.188 0.000 1.060 186 T CA -0.605 61.559 62.100 0.107 0.000 1.013 186 T CB -0.297 68.625 68.868 0.091 0.000 0.982 186 T HN 0.589 nan 8.240 nan 0.000 0.508 187 W N 2.175 123.476 121.300 0.001 0.000 3.129 187 W HA 0.536 5.059 4.660 -0.227 0.000 0.333 187 W C -2.609 173.915 176.519 0.008 0.000 1.141 187 W CA -2.164 55.185 57.345 0.007 0.000 1.224 187 W CB 2.112 31.574 29.460 0.003 0.000 1.393 187 W HN -0.234 nan 8.180 nan 0.000 0.499 188 P HA -0.026 nan 4.420 nan 0.000 0.257 188 P C 1.221 178.251 177.300 -0.449 0.000 1.281 188 P CA 0.932 63.284 63.100 -1.246 0.000 0.826 188 P CB 0.252 31.159 31.700 -1.322 0.000 1.237 189 S N -1.224 114.349 115.700 -0.212 0.000 2.399 189 S HA -0.085 4.249 4.470 -0.227 0.000 0.231 189 S C 0.917 175.492 174.600 -0.041 0.000 1.022 189 S CA 0.769 58.908 58.200 -0.101 0.000 0.983 189 S CB -0.471 62.699 63.200 -0.050 0.000 0.803 189 S HN 0.107 nan 8.310 nan 0.000 0.480 190 E N 1.695 121.904 120.200 0.015 0.000 2.221 190 E HA 0.360 4.574 4.350 -0.227 0.000 0.268 190 E C -0.474 176.210 176.600 0.139 0.000 0.933 190 E CA -0.311 56.130 56.400 0.069 0.000 0.809 190 E CB 1.901 31.652 29.700 0.085 0.000 1.190 190 E HN 0.488 nan 8.360 nan 0.000 0.406 191 T N -1.655 112.981 114.554 0.137 0.000 2.907 191 T HA 0.421 4.634 4.350 -0.227 0.000 0.298 191 T C 0.103 174.956 174.700 0.255 0.000 1.017 191 T CA -0.632 61.585 62.100 0.194 0.000 1.118 191 T CB 0.607 69.555 68.868 0.133 0.000 0.948 191 T HN 0.086 nan 8.240 nan 0.000 0.531 192 V N 3.303 123.423 119.914 0.343 0.000 2.531 192 V HA 0.598 4.581 4.120 -0.227 0.000 0.301 192 V C -0.041 176.248 176.094 0.325 0.000 1.034 192 V CA -0.684 61.797 62.300 0.302 0.000 0.865 192 V CB 2.048 33.982 31.823 0.186 0.000 0.995 192 V HN 1.183 nan 8.190 nan 0.000 0.424 193 T N 3.412 118.153 114.554 0.311 0.000 2.921 193 T HA 0.385 4.599 4.350 -0.227 0.000 0.297 193 T C -0.352 174.350 174.700 0.003 0.000 1.013 193 T CA -0.449 61.752 62.100 0.168 0.000 0.990 193 T CB 1.333 70.255 68.868 0.091 0.000 1.023 193 T HN 0.971 nan 8.240 nan 0.000 0.447 194 c N 3.520 121.921 118.600 -0.331 0.000 2.350 194 c HA 0.709 5.143 4.570 -0.227 0.000 0.348 194 c C -0.095 173.729 174.090 -0.444 0.000 1.260 194 c CA -1.087 54.731 56.329 -0.852 0.000 1.966 194 c CB -0.320 41.341 42.510 -1.415 0.000 2.380 194 c HN 0.773 nan 8.230 nan 0.000 0.535 195 N N 2.989 121.445 118.700 -0.407 0.000 2.444 195 N HA 0.518 5.122 4.740 -0.227 0.000 0.262 195 N C -1.105 174.260 175.510 -0.241 0.000 0.974 195 N CA -0.237 52.670 53.050 -0.239 0.000 0.933 195 N CB 1.962 40.355 38.487 -0.156 0.000 1.137 195 N HN 0.655 nan 8.380 nan 0.000 0.498 196 V N 0.902 120.698 119.914 -0.197 0.000 2.540 196 V HA 0.761 4.745 4.120 -0.227 0.000 0.302 196 V C -0.171 175.842 176.094 -0.135 0.000 1.035 196 V CA -0.853 61.336 62.300 -0.187 0.000 0.873 196 V CB 1.540 33.240 31.823 -0.205 0.000 0.992 196 V HN 0.777 nan 8.190 nan 0.000 0.428 197 A N 2.788 125.535 122.820 -0.123 0.000 2.365 197 A HA 0.793 4.976 4.320 -0.227 0.000 0.318 197 A C -1.138 176.407 177.584 -0.065 0.000 1.091 197 A CA -0.501 51.486 52.037 -0.084 0.000 0.763 197 A CB 1.141 20.096 19.000 -0.076 0.000 1.248 197 A HN 1.030 nan 8.150 nan 0.000 0.442 198 H N 3.348 122.323 119.070 -0.158 0.000 2.791 198 H HA 0.456 4.875 4.556 -0.227 0.000 0.272 198 H C -2.506 172.762 175.328 -0.100 0.000 1.188 198 H CA -2.045 53.901 56.048 -0.171 0.000 1.436 198 H CB 1.480 31.133 29.762 -0.181 0.000 1.467 198 H HN 0.293 nan 8.280 nan 0.000 0.500 199 P HA -0.201 nan 4.420 nan 0.000 0.216 199 P C 1.282 178.384 177.300 -0.330 0.000 1.153 199 P CA 2.266 65.219 63.100 -0.245 0.000 0.858 199 P CB 0.171 31.766 31.700 -0.175 0.000 0.789 200 A N -0.335 122.148 122.820 -0.562 0.000 2.019 200 A HA -0.151 4.032 4.320 -0.227 0.000 0.219 200 A C 2.043 179.469 177.584 -0.265 0.000 1.164 200 A CA 2.169 53.967 52.037 -0.398 0.000 0.644 200 A CB -1.210 17.564 19.000 -0.376 0.000 0.805 200 A HN 0.367 nan 8.150 nan 0.000 0.449 201 S N -2.348 113.170 115.700 -0.304 0.000 2.593 201 S HA 0.289 4.623 4.470 -0.227 0.000 0.236 201 S C 0.534 175.117 174.600 -0.029 0.000 0.991 201 S CA 0.694 58.873 58.200 -0.034 0.000 0.963 201 S CB -0.250 63.065 63.200 0.193 0.000 0.865 201 S HN 0.721 nan 8.310 nan 0.000 0.488 202 S N 1.083 116.732 115.700 -0.085 0.000 3.477 202 S HA -0.151 4.182 4.470 -0.227 0.000 0.357 202 S C 0.288 174.873 174.600 -0.026 0.000 1.083 202 S CA 1.069 59.236 58.200 -0.056 0.000 1.042 202 S CB -2.456 60.721 63.200 -0.038 0.000 0.911 202 S HN 0.769 nan 8.310 nan 0.000 0.490 203 T N 2.466 117.019 114.554 -0.003 0.000 2.884 203 T HA 0.367 4.581 4.350 -0.227 0.000 0.298 203 T C 0.304 174.992 174.700 -0.020 0.000 0.998 203 T CA 0.044 62.151 62.100 0.011 0.000 1.124 203 T CB 0.672 69.572 68.868 0.053 0.000 0.931 203 T HN 0.251 nan 8.240 nan 0.000 0.531 204 K N 2.382 122.764 120.400 -0.030 0.000 2.507 204 K HA 0.613 4.797 4.320 -0.227 0.000 0.252 204 K C -1.423 175.147 176.600 -0.050 0.000 0.943 204 K CA -0.678 55.582 56.287 -0.045 0.000 0.808 204 K CB 2.160 34.638 32.500 -0.038 0.000 1.142 204 K HN 0.277 nan 8.250 nan 0.000 0.426 205 V N 2.609 122.480 119.914 -0.072 0.000 2.588 205 V HA 0.316 4.299 4.120 -0.227 0.000 0.304 205 V C -0.955 175.085 176.094 -0.089 0.000 1.042 205 V CA -0.918 61.336 62.300 -0.077 0.000 0.877 205 V CB 2.056 33.818 31.823 -0.100 0.000 0.996 205 V HN 0.704 nan 8.190 nan 0.000 0.425 206 D N 3.597 123.958 120.400 -0.066 0.000 2.308 206 D HA 0.451 4.955 4.640 -0.227 0.000 0.242 206 D C -0.493 175.778 176.300 -0.049 0.000 1.059 206 D CA -0.493 53.467 54.000 -0.066 0.000 0.830 206 D CB 2.507 43.285 40.800 -0.037 0.000 1.161 206 D HN 0.476 nan 8.370 nan 0.000 0.494 207 K N 1.868 122.229 120.400 -0.065 0.000 2.483 207 K HA 0.251 4.434 4.320 -0.227 0.000 0.256 207 K C -0.661 175.958 176.600 0.032 0.000 0.961 207 K CA -0.776 55.500 56.287 -0.018 0.000 0.873 207 K CB 1.331 33.809 32.500 -0.036 0.000 1.107 207 K HN 0.089 nan 8.250 nan 0.000 0.432 208 K N 4.964 125.410 120.400 0.077 0.000 2.249 208 K HA 0.239 4.423 4.320 -0.227 0.000 0.280 208 K C -0.395 176.318 176.600 0.188 0.000 1.033 208 K CA -0.616 55.754 56.287 0.138 0.000 0.946 208 K CB 0.562 33.138 32.500 0.126 0.000 1.005 208 K HN 0.547 nan 8.250 nan 0.000 0.469 209 I N 5.511 126.246 120.570 0.274 0.000 2.291 209 I HA 0.117 4.151 4.170 -0.227 0.000 0.292 209 I C -0.032 176.373 176.117 0.479 0.000 1.064 209 I CA -0.373 61.118 61.300 0.319 0.000 1.269 209 I CB 0.539 38.683 38.000 0.240 0.000 1.418 209 I HN 0.360 nan 8.210 nan 0.000 0.485 210 V N 9.698 129.823 119.914 0.351 0.000 2.532 210 V HA 0.527 4.511 4.120 -0.227 0.000 0.295 210 V C -2.025 174.261 176.094 0.321 0.000 1.041 210 V CA -1.956 60.516 62.300 0.286 0.000 0.926 210 V CB 2.076 33.988 31.823 0.147 0.000 0.992 210 V HN 0.536 nan 8.190 nan 0.000 0.457 211 P HA 0.469 nan 4.420 nan 0.000 0.266 211 P C -0.668 176.704 177.300 0.120 0.000 1.195 211 P CA 0.113 63.293 63.100 0.134 0.000 0.768 211 P CB 0.530 32.137 31.700 -0.154 0.000 0.838 212 R N 0.000 120.585 120.500 0.141 0.000 2.786 212 R HA 0.000 4.204 4.340 -0.227 0.000 0.208 212 R CA 0.000 56.156 56.100 0.094 0.000 0.921 212 R CB 0.000 30.349 30.300 0.082 0.000 0.687 212 R HN 0.000 nan 8.270 nan 0.000 0.535